3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid

C42H67N11O19 — CID 171391751

IUPAC3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C42H67N11O19/c1-19(2)16-26-40(70)52-27(17-33(63)64)41(71)50-24(9-13-31(59)60)38(68)49-25(10-14-32(61)62)39(69)53-34(20(3)54)42(72)46-18-29(56)47-23(8-12-30(57)58)37(67)48-22(7-11-28(44)55)36(66)45-15-5-4-6-21(43)35(65)51-26/h19-27,34,54H,4-18,43H2,1-3H3,(H2,44,55)(H,45,66)(H,46,72)(H,47,56)(H,48,67)(H,49,68)(H,50,71)(H,51,65)(H,52,70)(H,53,69)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t20-,21+,22+,23+,24+,25+,26+,27+,34+/m1/s1
InChIKeyFUCFCQJDVXDRBH-LHAREUDBSA-N
MW1030.06 g/mol
LogP-6.11
Rot. Bonds17

About 3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid

3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid (PubChem CID 171391751) has the molecular formula C42H67N11O19 and a molecular weight of 1030.06 g/mol. Its IUPAC name is 3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid
PubChem CID171391751
Molecular FormulaC42H67N11O19
Molecular Weight1030.06 g/mol
Exact Mass1029.46
IUPAC Name3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C42H67N11O19/c1-19(2)16-26-40(70)52-27(17-33(63)64)41(71)50-24(9-13-31(59)60)38(68)49-25(10-14-32(61)62)39(69)53-34(20(3)54)42(72)46-18-29(56)47-23(8-12-30(57)58)37(67)48-22(7-11-28(44)55)36(66)45-15-5-4-6-21(43)35(65)51-26/h19-27,34,54H,4-18,43H2,1-3H3,(H2,44,55)(H,45,66)(H,46,72)(H,47,56)(H,48,67)(H,49,68)(H,50,71)(H,51,65)(H,52,70)(H,53,69)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t20-,21+,22+,23+,24+,25+,26+,27+,34+/m1/s1
InChIKeyFUCFCQJDVXDRBH-LHAREUDBSA-N
XLogP-6.11
TPSA500.44 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.06
LogP ≤ 5-6.11
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Analyze 3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid with MolForge

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Related Compounds

3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
CID 164931460
3-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-benzyl-17,20-bis(2-carboxyethyl)-14-(carboxymethyl)-23-[(1R)-1-hydroxyethyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 177376395
2-[(2S,5S,14S,17S,20S,23S,26S)-20,26-bis(4-aminobutyl)-5,23-bis(3-amino-3-oxopropyl)-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetic acid
CID 16747625
(3S,6S,9S,12S,15R,18S,21S)-21-amino-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 166631824
3-[(2S,5S,8S,11S,14S,17S,20S,26S)-5-(4-aminobutyl)-17,26-bis(2-amino-2-oxoethyl)-11,20-bis(3-aminopropyl)-8-[(1R)-1-hydroxyethyl]-3,6,9,12,15,18,21,24,27-nonaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 11457361
3-[(3S,9S,12S,18S)-9-(3-amino-3-oxopropyl)-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13-pentazabicyclo[16.3.0]henicosan-3-yl]propanoic acid
CID 167684221
3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid
CID 164931464
3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 10463645
3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanamide
CID 57400085
2-[(2S,5S,11S,14S,17S,20S,23S,26S)-17-(2-amino-2-oxoethyl)-23-benzyl-20-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-26-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetic acid
CID 102159748
(3S,6S,9S,12S,15R,18S,21S)-21-amino-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 102453269
2-[17-benzyl-8-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 162972929

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid?
The IUPAC name of 3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid (CID 171391751) is 3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid?
The canonical SMILES for 3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid is CC(C)C[C@@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O.
What is the InChIKey of 3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid?
The InChIKey is FUCFCQJDVXDRBH-LHAREUDBSA-N. The full InChI is InChI=1S/C42H67N11O19/c1-19(2)16-26-40(70)52-27(17-33(63)64)41(71)50-24(9-13-31(59)60)38(68)49-25(10-14-32(61)62)39(69)53-34(20(3)54)42(72)46-18-29(56)47-23(8-12-30(57)58)37(67)48-22(7-11-28(44)55)36(66)45-15-5-4-6-21(43)35(65)51-26/h19-27,34,54H,4-18,43H2,1-3H3,(H2,44,55)(H,45,66)(H,46,72)(H,47,56)(H,48,67)(H,49,68)(H,50,71)(H,51,65)(H,52,70)(H,53,69)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t20-,21+,22+,23+,24+,25+,26+,27+,34+/m1/s1.
What are the key properties of 3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid?
3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid has a molecular weight of 1030.06 g/mol, XLogP of -6.11, 17 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid is sourced from PubChem (CID 171391751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).